QQ5

[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone

Created: 2020-07-23
Last modified:  2020-08-26

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count2
Bond Count57
Aromatic Bond Count16
2D diagram of QQ5
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Chemical Component Summary

Name[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
Systematic Name (OpenEye OEToolkits)[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
FormulaC22 H24 Cl N3 O4
Molecular Weight429.897
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CC[CH](O)[CH](C)C4
SMILESOpenEye OEToolkits2.0.7CC1CN(CCC1O)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl
Canonical SMILESCACTVS3.385 COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CC[C@@H](O)[C@H](C)C4
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1CN(CC[C@H]1O)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl
InChIInChI1.03 InChI=1S/C22H24ClN3O4/c1-13-12-26(7-6-18(13)27)21(28)15-9-17-20(19(10-15)29-2)30-22(25-17)24-11-14-4-3-5-16(23)8-14/h3-5,8-10,13,18,27H,6-7,11-12H2,1-2H3,(H,24,25)/t13-,18-/m1/s1
InChIKeyInChI1.03 FGVGNBBKQBWTHH-FZKQIMNGSA-N

Related Resource References

Resource NameReference
PubChem 154573644